(1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C28H31N3O5S — CID 124765899

About (1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 124765899) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is (1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 124765899
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: (1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C28H31N3O5S/c1-16(32)17-8-6-9-18(14-17)31-22(24(34)30-26(2,3)4)28-12-11-27(5,36-28)20(21(28)25(31)35)23(33)29-15-19-10-7-13-37-19/h6-14,20-22H,15H2,1-5H3,(H,29,33)(H,30,34)/t20-,21+,22-,27-,28+/m1/s1
• InChIKey: OIAMYOZQFUGTDR-LDTWXCKZSA-N
• XLogP: 3.23
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 124765899) is (1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1.

What is the InChIKey of (1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is OIAMYOZQFUGTDR-LDTWXCKZSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-16(32)17-8-6-9-18(14-17)31-22(24(34)30-26(2,3)4)28-12-11-27(5,36-28)20(21(28)25(31)35)23(33)29-15-19-10-7-13-37-19/h6-14,20-22H,15H2,1-5H3,(H,29,33)(H,30,34)/t20-,21+,22-,27-,28+/m1/s1.

What are the key properties of (1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 521.64 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6S,7R)-3-(3-acetylphenyl)-2-N-tert-butyl-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 124765899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).